(E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide

C17H16BrNO2 — CID 9495750

IUPAC(E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cccc(CNC(=O)/C=C/c2ccccc2Br)c1
InChIInChI=1S/C17H16BrNO2/c1-21-15-7-4-5-13(11-15)12-19-17(20)10-9-14-6-2-3-8-16(14)18/h2-11H,12H2,1H3,(H,19,20)/b10-9+
InChIKeyLKOOOHJWGZJWRC-MDZDMXLPSA-N
MW346.22 g/mol
LogP3.79
Rot. Bonds5

About (E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide

(E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 9495750) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
PubChem CID9495750
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name(E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cccc(CNC(=O)/C=C/c2ccccc2Br)c1
InChIInChI=1S/C17H16BrNO2/c1-21-15-7-4-5-13(11-15)12-19-17(20)10-9-14-6-2-3-8-16(14)18/h2-11H,12H2,1H3,(H,19,20)/b10-9+
InChIKeyLKOOOHJWGZJWRC-MDZDMXLPSA-N
XLogP3.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 55596614
(E)-3-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 7921016
[3-[[3-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929267
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46524786
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9495702
(E)-3-(2,3-dichlorophenyl)-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 55595605
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9088188
(E)-3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7772448
[3-[[3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929266
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 17462318

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide (CID 9495750) is (E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide is COc1cccc(CNC(=O)/C=C/c2ccccc2Br)c1.
What is the InChIKey of (E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is LKOOOHJWGZJWRC-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-21-15-7-4-5-13(11-15)12-19-17(20)10-9-14-6-2-3-8-16(14)18/h2-11H,12H2,1H3,(H,19,20)/b10-9+.
What are the key properties of (E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide?
(E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 346.22 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 9495750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).